3-Ethyl-2-[(1E,3E)-4-{(3E)-3-[(2E,4Z)-4-(3-Ethyl-1,3-Benzothiazol-2(3H)-Ylidene)-2-Buten-1-Ylidene]-2-Methyl-1-Cyclohexen-1-Yl}-1,3-Butadien-1-Yl]-1,3-Benzothiazol-3-Ium Iodide
[CAS# 115920-77-9]

Identification

• Name: 3-Ethyl-2-[(1E,3E)-4-{(3E)-3-[(2E,4Z)-4-(3-Ethyl-1,3-Benzothiazol-2(3H)-Ylidene)-2-Buten-1-Ylidene]-2-Methyl-1-Cyclohexen-1-Yl}-1,3-Butadien-1-Yl]-1,3-Benzothiazol-3-Ium Iodide
• Synonyms: 3-ethyl-2-[(1E,3E)-4-(3-{(E,2E)-4-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-2-butenylidene}-2-methyl-1-cyclohexen-1-yl)-1,3-butadienyl]-1,3-benzothiazol-3-ium iodide; Benzothiazolium, 3-ethyl-2-[4-[3-[4-(3-ethyl-2(3H)-benzothiazolylidene)-2-butenylidene]-2-methyl-1-cyclohexen-1-yl]-1,3-butadienyl]-, iodide (9CI)
• Molecular Formula: C₃₃H₃₅IN₂S₂
• Molecular Weight: 650.68
• CAS Registry Number: 115920-77-9
• SMILES: CC[n+]1c2ccccc2sc1C=CC=CC3=C(C(=CC=CC=C4N(c5ccccc5S4)CC)CCC3)C.[I-]
• InChI: 1S/C33H35N2S2.HI/c1-4-34-28-19-8-10-21-30(28)36-32(34)23-12-6-15-26-17-14-18-27(25(26)3)16-7-13-24-33-35(5-2)29-20-9-11-22-31(29)37-33;/h6-13,15-16,19-24H,4-5,14,17-18H2,1-3H3;1H/q+1;/p-1
• InChIKey: DALNQOMSTNQHJB-UHFFFAOYSA-M

Properties

• Refractive index: (Cal.)